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- 2024
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Mark
H2 formation from the E2–E4 states of nitrogenase
(
- Contribution to journal › Article
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Mark
Side-group switching between metal-to-ligand charge-transfer and metal-centered excited state properties in iron(II) N-heterocyclic carbene complexes
(
- Contribution to journal › Scientific review
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Mark
A multi-scale numerical approach to study monoclonal antibodies in solution
(
- Contribution to journal › Article
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Mark
Hydrogen bonding in glassy trehalose-water system : Insights from density functional theory and molecular dynamics simulations
(
- Contribution to journal › Article
-
Mark
Modeling Photofunctional Transition Metal Complexes
2024)(
- Thesis › Doctoral thesis (compilation)
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Mark
Interplay of halogen bonding and solvation in protein-ligand binding
(
- Contribution to journal › Article
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Mark
A comprehensive exploration of structural and electronic properties of molybdenum clusters
(
- Contribution to journal › Article
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Mark
Scalar Relativistic All-Electron and Pseudopotential Ab Initio Study of a Minimal Nitrogenase [Fe(SH)4H]− Model Employing Coupled-Cluster and Auxiliary-Field Quantum Monte Carlo Many-Body Methods
(
- Contribution to journal › Article
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Mark
QM/MM study of the catalytic reaction of aphid myrosinase
(
- Contribution to journal › Article
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Mark
Photoredox matching of earth-abundant photosensitizers with hydrogen evolving catalysts by first-principles predictions
(
- Contribution to journal › Article